70579524
  -OEChem-05052406103D

 37 38  0     1  0  0  0  0  0999 V2000
   -1.2925   -1.1490   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -2.2347    1.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402    1.5040   -2.3299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -2.4413   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -3.2733   -0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5215   -2.3325    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -0.0065   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.2449   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.6715   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.3715   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -2.6200    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1218   -0.1063    0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691    2.3966    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    1.3489   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.0454    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862    2.2968    0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    1.4744   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    1.2039    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    1.4548   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1843    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058    1.3097    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -4.1820    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -2.1120    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -2.8261   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -2.8113   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -4.3890   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0485   -4.1462   -1.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -1.0553    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5304    3.3776   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    0.9689    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    3.1937    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    1.5885   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919    1.1013    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.5520   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499    1.0698    2.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.2937    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813   -1.8103    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 37  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70579524

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
65
54
21
49
82
31
66
68
77
64
73
42
72
16
80
69
30
37
55
39
36
24
40
59
15
83
11
26
23
35
45
47
84
14
44
8
52
12
32
61
46
53
75
5
13
57
41
19
67
71
27
33
38
18
63
56
78
74
10
25
28
43
9
81
20
7
60
76
29
48
51
79
50
62
4
22
6
58
3
17
70
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.4
11 0.66
12 -0.15
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.57
5 0.06
6 0.28
7 0.08
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
3 2 4 11 anion
6 14 17 18 19 20 21 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0434F54400000001

> <PUBCHEM_MMFF94_ENERGY>
65.9154

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18413109467993017200
10382601 240 18114471041473432544
104564 63 18048601713952228378
11112241 14 17128979912718890058
11370993 70 18413384328403762880
11578080 2 16662620835589072791
12156800 1 12854416210470986034
12553582 1 17186730952706909062
12788726 201 17760947524616050589
13140716 1 18266459811046677507
14022349 108 18265061227945315913
14081887 123 17476912932176148312
1420 336 17688306111257550586
16752209 62 18120647200450975167
16945 1 18339640156527556597
20600515 1 17038056042650227552
20691752 17 17677057841143887331
20905425 154 18341059574610236271
23419403 2 17537712192997203077
23728640 28 18266464402013451387
238 59 17541620995071544373
2748010 2 17899682475632043652
35225 105 18199453536345411384
394222 165 15310493009259184133
427121 178 18128841727442397537
43471831 8 18409735049680094995
465052 167 17314241145051001585
495365 180 18052236428710872613
5265222 85 18267604562356351436
57527452 28 15949284384472489066
6287921 2 18199183993041511107
7364860 26 18197220235087699641
81228 2 17906442582357067248
84936 31 17984123877739117923
90525 40 18187082905193652665

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
5.33
4.27
1.51
1.33
4.88
0.21
-4.12
-1.57
-1.15
0.39
0.61
-0.12
-0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.495

> <PUBCHEM_SHAPE_VOLUME>
226.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$